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Molecule
Naftidrofuryl
CAS: 31329-57-4 · C24H33NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31329-57-4
- Molecular Formula
- C24H33NO3
- Molecular Mass
- 383.53 g/mol
Identifiers
CAS Registry Number
31329-57-4
SMILES
CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
InChI Key
KBAFPSLPKGSANY-UHFFFAOYSA-N
InChI
InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3
Names and Synonyms
- Naftidrofuryl Synonym
- 2-Furanpropanoic acid, tetrahydro-α-(1-naphthalenylmethyl)-, 2-(diethylamino)ethyl ester Synonym
- 2-Furanpropionic acid, tetrahydro-α-(1-naphthylmethyl)-, 2-(diethylamino)ethyl ester Synonym
- 2-(Diethylamino)ethyl tetrahydro-α-(1-naphthylmethyl)-2-furanpropionate ester Synonym
- Naftidrofuryl Synonym
- N-Diethylamino ethyl β-(1-naphthol)-β-(2-tetrahydrofuryl)isobutyrate oxolate salt Synonym
- Nafronyl Synonym
- Naphtidrofuryl Synonym
- LS 84 Synonym
- Gevatran Synonym
- Tridus Synonym
- 2-(Diethylamino)ethyl 3-(naphthalen-1-yl)-2-((tetrahydrofuran-2-yl)methyl)propanoate Synonym
- 2-(Diethylamino)ethyl 3-(naphthalen-1-yl)-2-(tetrahydrofuran-2-ylmethyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.53 g/mol | CAS Common Chemistry |
| 383.5320000000002 g/mol | RDKit | |
| 383.532 g/mol | RDKit | |
| Boiling Point | 190 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCN(CC)CC)C(CC1=CC=CC=2C=CC=CC21)CC3OCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBAFPSLPKGSANY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Naftidrofuryl | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.769999999999996 Ų | RDKit |
| 38.77 Ų | RDKit | |
| 38.54 Ų | chempirical lib | |
| LogP | 4.452600000000004 | RDKit |
| 4.4526 | RDKit | |
| Molar Refractivity | 113.48000000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5417 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 383.246043916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 383.53 g/mol. Edit any field — others recompute live.
